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Crystal Structure of hexakis(2,6-di-O-methyl)-alpha-cyclodextrin-acetonitrile Dihydrate: A Channel Formed by Methyl Groups Harbors a Chain of Five Partially Occupied Water Sites

Crystal Structure of hexakis(2,6-di-O-methyl)-alpha-cyclodextrin-acetonitrile Dihydrate: A Channel Formed by Methyl Groups Harbors a Chain of Five Partially Occupied Water Sites

T Aree, H Hoier, B Schulz, G Reck, W Saenger

Carbohydr Res. 2000 Jan 12;323(1-4):245-53.

PMID: 10782309

Abstract:

Hexakis(2,6-di-O-methyl)-alpha-cyclodextrin (DIMEA) crystallizes from 1:1 water-acetonitrile as DIMEA-acetonetril-dihydrate in the orthorhombic space group P2(1)2(1)2(1), unit cell dimensions a = 14.2775(5), b = 15.7312(5), c = 31.1494(11) A. Refinement of the structure against 5540 X-ray diffraction data converged at an R factor of 0.083. The macrocycle exhibits a 'round' conformation and is stabilized by intramolecular, interglucose O-3-H(n)...O-2(n + 1) and C-6-H(n)...O-5(n + 1) hydrogen bonds. Acetonitrile is included in the central cavity of DIMEA and held in position by C-5-H...N interactions. The two water molecules in the asymmetric units are distributed over six sites. One is fully occupied due to hydrogen bonding to O-3 groups of two symmetry-related DIMEA molecules, whereas the five remaining sites show occupancies between 0.15 and 0.25. These sites are in hydrogen bonding contact with O...O distances between 2.59 and 3.50 A and are located in infinite, hydrophobic channels parallel to the alpha-axis, which are coated with methyl groups of symmetry-related DIMEA.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
LS741344	Hexakis (6-O-tertbutyl-dimethylsilyl)-α-cyclodextrin			Price

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